Metal organic complexes and dimers are used in many areas of research including photo-absorbers for solar cells, gas capturing, and drug delivery systems. Most metals in these applications are transition metals with open shell systems. As such, when modelling metal organic complexes, it is necessary to incorporate spin resolved or non collinear spin methods. The recently published spin resolved electronic dynamics method1 is applied to a variety of metal organic complexes and dimers to study photo-induced charge transfer. Spin unrestricted DFT with PBE functional is implemented. The ground state calculations are used as input to run molecular dynamics, non-adiabatic couplings, and density matrix theory to obtain relaxation dynamics. The goal is to test if approximations made in the rigid nanostructured materials hold for flexible materials in aqueous environments. As metal organic complexes and undergo changes, such as local spin polarization and geometry changing upon photo-excitation, excited state optimization is implemented for necessary molecules. Results will be compared to experimental results in order to validate or disprove assumed approximations. (1) Jensen, S. J.; Inerbaev, T. M.; Kilin, D. S. The Journal of Physical Chemistry C 2016.

New approach of spin resolved electron dynamics tested on a variety of metal organic dimers and complexes

252nd National Meeting (2016)

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